N-(3-chloro-4-fluoro-2-methoxyphenyl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide

C13H12ClFN2O3S — CID 155071848

IUPACN-(3-chloro-4-fluoro-2-methoxyphenyl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
SMILESCOc1c(NC(=S)C2=C(O)CCNC2=O)ccc(F)c1Cl
InChIInChI=1S/C13H12ClFN2O3S/c1-20-11-7(3-2-6(15)10(11)14)17-13(21)9-8(18)4-5-16-12(9)19/h2-3,18H,4-5H2,1H3,(H,16,19)(H,17,21)
InChIKeyYCZGIRONLMYTCC-UHFFFAOYSA-N
MW330.77 g/mol
LogP2.56
Rot. Bonds3

About N-(3-chloro-4-fluoro-2-methoxyphenyl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide

N-(3-chloro-4-fluoro-2-methoxyphenyl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (PubChem CID 155071848) has the molecular formula C13H12ClFN2O3S and a molecular weight of 330.77 g/mol. Its IUPAC name is N-(3-chloro-4-fluoro-2-methoxyphenyl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluoro-2-methoxyphenyl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
PubChem CID155071848
Molecular FormulaC13H12ClFN2O3S
Molecular Weight330.77 g/mol
Exact Mass330.02
IUPAC NameN-(3-chloro-4-fluoro-2-methoxyphenyl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
SMILESCOc1c(NC(=S)C2=C(O)CCNC2=O)ccc(F)c1Cl
InChIInChI=1S/C13H12ClFN2O3S/c1-20-11-7(3-2-6(15)10(11)14)17-13(21)9-8(18)4-5-16-12(9)19/h2-3,18H,4-5H2,1H3,(H,16,19)(H,17,21)
InChIKeyYCZGIRONLMYTCC-UHFFFAOYSA-N
XLogP2.56
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluoro-2-methoxyphenyl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
The IUPAC name of N-(3-chloro-4-fluoro-2-methoxyphenyl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (CID 155071848) is N-(3-chloro-4-fluoro-2-methoxyphenyl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.
What is the SMILES notation for N-(3-chloro-4-fluoro-2-methoxyphenyl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
The canonical SMILES for N-(3-chloro-4-fluoro-2-methoxyphenyl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is COc1c(NC(=S)C2=C(O)CCNC2=O)ccc(F)c1Cl.
What is the InChIKey of N-(3-chloro-4-fluoro-2-methoxyphenyl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
The InChIKey is YCZGIRONLMYTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O3S/c1-20-11-7(3-2-6(15)10(11)14)17-13(21)9-8(18)4-5-16-12(9)19/h2-3,18H,4-5H2,1H3,(H,16,19)(H,17,21).
What are the key properties of N-(3-chloro-4-fluoro-2-methoxyphenyl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
N-(3-chloro-4-fluoro-2-methoxyphenyl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide has a molecular weight of 330.77 g/mol, XLogP of 2.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluoro-2-methoxyphenyl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is sourced from PubChem (CID 155071848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).